tert-butyl 3-[4-[6-carbamoyl-3-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-4-yl]oxybut-2-ynyl]pyrrolidine-1-carboxylate

C48H57N13O8 — CID 168843654

About tert-butyl 3-[4-[6-carbamoyl-3-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-4-yl]oxybut-2-ynyl]pyrrolidine-1-carboxylate

tert-butyl 3-[4-[6-carbamoyl-3-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-4-yl]oxybut-2-ynyl]pyrrolidine-1-carboxylate (PubChem CID 168843654) has the molecular formula C48H57N13O8 and a molecular weight of 944.07 g/mol. Its IUPAC name is tert-butyl 3-[4-[6-carbamoyl-3-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-4-yl]oxybut-2-ynyl]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-[4-[6-carbamoyl-3-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-4-yl]oxybut-2-ynyl]pyrrolidine-1-carboxylate
• PubChem CID: 168843654
• Molecular Formula: C48H57N13O8
• Molecular Weight: 944.07 g/mol
• Exact Mass: 943.45
• IUPAC Name: tert-butyl 3-[4-[6-carbamoyl-3-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-4-yl]oxybut-2-ynyl]pyrrolidine-1-carboxylate
• SMILES: CCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)cc(OC)c2n1C/C=C/Cn1c(NC(=O)c2cc(C)nn2CC)nc2cc(C(N)=O)cc(OCC#CCC3CCN(C(=O)OC(C)(C)C)C3)c21
• InChI: InChI=1S/C48H57N13O8/c1-9-60-35(21-28(3)55-60)43(64)53-45-51-33-23-31(41(49)62)25-37(67-8)39(33)58(45)17-12-13-18-59-40-34(52-46(59)54-44(65)36-22-29(4)56-61(36)10-2)24-32(42(50)63)26-38(40)68-20-14-11-15-30-16-19-57(27-30)47(66)69-48(5,6)7/h12-13,21-26,30H,9-10,15-20,27H2,1-8H3,(H2,49,62)(H2,50,63)(H,51,53,64)(H,52,54,65)/b13-12+
• InChIKey: CFIVPQHTSWNHGH-OUKQBFOZSA-N
• XLogP: 5.43
• TPSA: 263.66 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 16
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	944.07
LogP ≤ 5	5.43
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[4-[6-carbamoyl-3-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-4-yl]oxybut-2-ynyl]pyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl 3-[4-[6-carbamoyl-3-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-4-yl]oxybut-2-ynyl]pyrrolidine-1-carboxylate (CID 168843654) is tert-butyl 3-[4-[6-carbamoyl-3-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-4-yl]oxybut-2-ynyl]pyrrolidine-1-carboxylate.

What is the SMILES notation for tert-butyl 3-[4-[6-carbamoyl-3-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-4-yl]oxybut-2-ynyl]pyrrolidine-1-carboxylate?

The canonical SMILES for tert-butyl 3-[4-[6-carbamoyl-3-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-4-yl]oxybut-2-ynyl]pyrrolidine-1-carboxylate is CCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)cc(OC)c2n1C/C=C/Cn1c(NC(=O)c2cc(C)nn2CC)nc2cc(C(N)=O)cc(OCC#CCC3CCN(C(=O)OC(C)(C)C)C3)c21.

What is the InChIKey of tert-butyl 3-[4-[6-carbamoyl-3-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-4-yl]oxybut-2-ynyl]pyrrolidine-1-carboxylate?

The InChIKey is CFIVPQHTSWNHGH-OUKQBFOZSA-N. The full InChI is InChI=1S/C48H57N13O8/c1-9-60-35(21-28(3)55-60)43(64)53-45-51-33-23-31(41(49)62)25-37(67-8)39(33)58(45)17-12-13-18-59-40-34(52-46(59)54-44(65)36-22-29(4)56-61(36)10-2)24-32(42(50)63)26-38(40)68-20-14-11-15-30-16-19-57(27-30)47(66)69-48(5,6)7/h12-13,21-26,30H,9-10,15-20,27H2,1-8H3,(H2,49,62)(H2,50,63)(H,51,53,64)(H,52,54,65)/b13-12+.

What are the key properties of tert-butyl 3-[4-[6-carbamoyl-3-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-4-yl]oxybut-2-ynyl]pyrrolidine-1-carboxylate?

tert-butyl 3-[4-[6-carbamoyl-3-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-4-yl]oxybut-2-ynyl]pyrrolidine-1-carboxylate has a molecular weight of 944.07 g/mol, XLogP of 5.43, 16 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[4-[6-carbamoyl-3-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-4-yl]oxybut-2-ynyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 168843654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).